tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate

C18H22N4O2 — CID 172915281

IUPACtert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
SMILESCc1ccc(C#N)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H22N4O2/c1-13-5-6-14(10-19)9-16(13)15-11-21-22(12-15)8-7-20-17(23)24-18(2,3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,20,23)
InChIKeyNUUQBLIJSFVUQE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 172915281) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID172915281
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
SMILESCc1ccc(C#N)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H22N4O2/c1-13-5-6-14(10-19)9-16(13)15-11-21-22(12-15)8-7-20-17(23)24-18(2,3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,20,23)
InChIKeyNUUQBLIJSFVUQE-UHFFFAOYSA-N
XLogP3.25
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172915325
tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
CID 156891537
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate (CID 172915281) is tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate is Cc1ccc(C#N)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is NUUQBLIJSFVUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-5-6-14(10-19)9-16(13)15-11-21-22(12-15)8-7-20-17(23)24-18(2,3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 326.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 172915281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).